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Geometry for C5H12S (Butane, 1-(methylthio)-) 1A' CS

1910171554
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N

BLYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.9419 -2.0583 0.0000   3.5814 0.2547 0.0000
C2 -2.2358 -0.6904 0.0000   2.2729 -0.5561 0.0000
C3 2.3560 2.1249 0.0000   -3.1129 -0.6128 0.0000
S4 1.8418 0.3571 0.0000   -1.7637 0.6397 0.0000
C5 0.0000 0.5637 0.0000   -0.2896 -0.4836 0.0000
C6 -0.6968 -0.8051 0.0000   1.0114 0.3329 0.0000
H7 3.4502 2.1339 0.0000   -4.0563 -0.0585 0.0000
H8 -4.0330 -1.9430 0.0000   4.4583 -0.4046 0.0000
H9 -2.6686 -2.6467 0.8859   3.6492 0.8999 0.8859
H10 -2.6686 -2.6467 -0.8859   3.6492 0.8999 -0.8859
H11 -2.5566 -0.1131 0.8800   2.2516 -1.2162 0.8800
H12 -2.5566 -0.1131 -0.8800   2.2516 -1.2162 -0.8800
H13 1.9947 2.6397 0.8971   -3.0674 -1.2402 0.8971
H14 1.9947 2.6397 -0.8971   -3.0674 -1.2402 -0.8971
H15 -0.3733 -1.3782 -0.8811   1.0283 0.9907 -0.8811
H16 -0.3733 -1.3782 0.8811   1.0283 0.9907 0.8811
H17 -0.2840 1.1417 -0.8893   -0.3428 -1.1254 -0.8893
H18 -0.2840 1.1417 0.8893   -0.3428 -1.1254 0.8893
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5394 6.7503 5.3590 3.9408 2.5712 7.6441 1.0971 1.0981 1.0981 2.1695 2.1695 6.8736 6.8736 2.7994 2.7994 4.2538 4.2538
C2 1.5394 5.3861 4.2100 2.5635 1.5433 6.3487 2.1906 2.1907 2.1907 1.1003 1.1003 5.4581 5.4581 2.1721 2.1721 2.8208 2.8208
C3 6.7503 5.3861 1.8410 2.8263 4.2314 1.0942 7.5741 6.9856 6.9856 5.4696 5.4696 1.0956 1.0956 4.5274 4.5274 2.9542 2.9542
S4 5.3590 4.2100 1.8410 1.8534 2.7920 2.3966 6.3090 5.4910 5.4910 4.5102 4.5102 2.4573 2.4573 2.9487 2.9487 2.4343 2.4343
C5 3.9408 2.5635 2.8263 1.8534 1.5360 3.7906 4.7485 4.2676 4.2676 2.7873 2.7873 3.0155 3.0155 2.1649 2.1649 1.0980 1.0980
C6 2.5712 1.5433 4.2314 2.7920 1.5360 5.0828 3.5249 2.8397 2.8397 2.1708 2.1708 4.4627 4.4627 1.0997 1.0997 2.1798 2.1798
H7 7.6441 6.3487 1.0942 2.3966 3.7906 5.0828 8.5216 7.8152 7.8152 6.4734 6.4734 1.7830 1.7830 5.2659 5.2659 3.9648 3.9648
H8 1.0971 2.1906 7.5741 6.3090 4.7485 3.5249 8.5216 1.7724 1.7724 2.5105 2.5105 7.6249 7.6249 3.8064 3.8064 4.9356 4.9356
H9 1.0981 2.1907 6.9856 5.4910 4.2676 2.8397 7.8152 1.7724 1.7719 2.5360 3.0903 7.0493 7.2712 3.1622 2.6225 4.8155 4.4763
H10 1.0981 2.1907 6.9856 5.4910 4.2676 2.8397 7.8152 1.7724 1.7719 3.0903 2.5360 7.2712 7.0493 2.6225 3.1622 4.4763 4.8155
H11 2.1695 1.1003 5.4696 4.5102 2.7873 2.1708 6.4734 2.5105 2.5360 3.0903 1.7601 5.3191 5.6081 3.0771 2.5233 3.1416 2.5960
H12 2.1695 1.1003 5.4696 4.5102 2.7873 2.1708 6.4734 2.5105 3.0903 2.5360 1.7601 5.6081 5.3191 2.5233 3.0771 2.5960 3.1416
H13 6.8736 5.4581 1.0956 2.4573 3.0155 4.4627 1.7830 7.6249 7.0493 7.2712 5.3191 5.6081 1.7941 4.9913 4.6638 3.2600 2.7270
H14 6.8736 5.4581 1.0956 2.4573 3.0155 4.4627 1.7830 7.6249 7.2712 7.0493 5.6081 5.3191 1.7941 4.6638 4.9913 2.7270 3.2600
H15 2.7994 2.1721 4.5274 2.9487 2.1649 1.0997 5.2659 3.8064 3.1622 2.6225 3.0771 2.5233 4.9913 4.6638 1.7622 2.5215 3.0809
H16 2.7994 2.1721 4.5274 2.9487 2.1649 1.0997 5.2659 3.8064 2.6225 3.1622 2.5233 3.0771 4.6638 4.9913 1.7622 3.0809 2.5215
H17 4.2538 2.8208 2.9542 2.4343 1.0980 2.1798 3.9648 4.9356 4.8155 4.4763 3.1416 2.5960 3.2600 2.7270 2.5215 3.0809 1.7786
H18 4.2538 2.8208 2.9542 2.4343 1.0980 2.1798 3.9648 4.9356 4.4763 4.8155 2.5960 3.1416 2.7270 3.2600 3.0809 2.5215 1.7786
Maximum atom distance is 8.5216Å between atoms H7 and H8.
picture of Butane, 1-(methylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C6 113.041 C2 C6 C5 112.714
C3 S4 C5 99.817 S4 C5 C6 110.577
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.418 C1 C2 H12 109.418
C2 C1 H8 111.273 C2 C1 H9 111.219
C2 C1 H10 111.219 C2 C6 H15 109.394
C2 C6 H16 109.394 S4 C3 H7 106.688
S4 C3 H13 111.046 S4 C3 H14 111.046
S4 C5 H17 108.406 S4 C5 H18 108.406
C5 C6 H15 109.327 C5 C6 H16 109.327
C6 C2 H11 109.255 C6 C2 H12 109.255
C6 C5 H17 110.594 C6 C5 H18 110.594
H7 C3 H13 109.021 H7 C3 H14 109.021
H8 C1 H9 107.688 H8 C1 H10 107.688
H9 C1 H10 107.571 H11 C2 H12 106.226
H13 C3 H14 109.928 H15 C6 H16 106.493
H17 C5 H18 108.180

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.